4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile

C18H9N5O4 — CID 20567274

IUPAC4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)c(C#N)c1
InChIInChI=1S/C18H9N5O4/c19-9-11-5-6-15(12(7-11)10-20)21-18-14-4-2-1-3-13(14)16(22(24)25)8-17(18)23(26)27/h1-8,21H
InChIKeyYIWHXHOTSBWVRT-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.14
Rot. Bonds4

About 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile

4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile (PubChem CID 20567274) has the molecular formula C18H9N5O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile
PubChem CID20567274
Molecular FormulaC18H9N5O4
Molecular Weight359.30 g/mol
Exact Mass359.07
IUPAC Name4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)c(C#N)c1
InChIInChI=1S/C18H9N5O4/c19-9-11-5-6-15(12(7-11)10-20)21-18-14-4-2-1-3-13(14)16(22(24)25)8-17(18)23(26)27/h1-8,21H
InChIKeyYIWHXHOTSBWVRT-UHFFFAOYSA-N
XLogP4.14
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine
CID 2849337
4-amino-3-nitrobenzonitrile
CID 595901
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
8-nitronaphthalene-2-carbonitrile
CID 12060830
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile (CID 20567274) is 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile is N#Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)c(C#N)c1.
What is the InChIKey of 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile?
The InChIKey is YIWHXHOTSBWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5O4/c19-9-11-5-6-15(12(7-11)10-20)21-18-14-4-2-1-3-13(14)16(22(24)25)8-17(18)23(26)27/h1-8,21H.
What are the key properties of 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile?
4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile has a molecular weight of 359.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 20567274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).